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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -2.9842262 | -3.4103141 | 0.4260879 | 0.0000000 | 3.4103141 | ||||||
cm-1 | 1504.7 | 6.7 | 1498.0 | ||||||||
eV | -81.205 | 0.187 | -81.018 | -92.799 | 0.001 | -92.799 | 11.594 | 0.186 | 11.780 | 0.000 | 92.799 |